5283137
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27
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1
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28
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8.9282
6.3301
9.7942
8.0622
2.866
2
7.1962
7.1962
8.0622
8.0622
6.3301
8.9282
8.0622
5.4641
8.9282
8.9282
9.7942
4.5981
9.7942
4.5981
10.6603
3.732
10.6603
3.732
11.5263
2.866
6.6592
6.6592
8.5991
7.6636
8.4607
6.7287
5.9316
8.9282
7.5252
5.4641
6.3301
9.4651
8.9282
9.7942
10.0063
10.4048
4.0611
9.5822
9.1836
5.2087
4.8101
10.8723
11.2708
3.1215
3.52
10.4482
10.0497
8.0622
4.3426
3.9441
11.8363
12.0632
11.2163
2.3291
-2.19
-3.69
-3.69
1.31
2.31
0.81
-2.19
-3.19
-1.69
-3.69
-1.69
-3.19
-0.69
-2.19
-0.19
0.81
1.31
-1.69
2.31
-0.69
2.81
-0.19
3.81
0.81
4.31
1.31
-2.5
-2.88
-1.38
-4.165
-4.165
-1.215
-1.215
-4.04
-0.38
-2.81
-4.31
-0.5
1.43
-4.31
0.7274
1.4177
-2
2.8926
2.2023
-0.7977
-0.1074
2.2274
2.9177
-0.0823
-0.7726
4.3926
3.7023
1.93
0.7023
1.3926
3.7731
4.62
4.8469
2.62
6
6
5
3
5
7
8
9
12
16
11
2
13
34
4
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
448
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000000000000240000000000000000000000001A00000800000D14B08003020800000600880020D208000000002000000808010000081014120021000250000580000C300388E0040E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxanyl]-5-heptenoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(2R,3S,4S)-4,6-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]oxan-3-yl]hept-5-enoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XNRNNGPBEPRNAR-JQBLCGNGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
370.235539
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H34O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
370.48036
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
107
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
370.235539
26
5
4
1
2
2
0
0
1
1